#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000567.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000567
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050102u
_journal_year                    2005
_chemical_formula_sum            'Ba Cu2 Se4 Sn'
_chemical_formula_weight         698.95
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1215(13)
_cell_length_b                   11.2373(13)
_cell_length_c                   6.7531(8)
_cell_measurement_temperature    298(2)
_cell_volume                     843.97(17)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    5.501
_cod_database_code               4000567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.0000 0.5000 0.13985(7) 0.01472(8) Uani 1 2 d S . .
Sn Sn 0.2500 0.35264(4) 0.72714(6) 0.01219(9) Uani 1 2 d S . .
Cu Cu 0.12848(6) 0.21466(6) 0.22667(11) 0.02332(14) Uani 1 1 d . . .
Se1 Se 0.07158(4) 0.24775(4) 0.88233(9) 0.01365(9) Uani 1 1 d . . .
Se2 Se 0.2500 0.55889(6) 0.88517(11) 0.01334(12) Uani 1 2 d S . .
Se3 Se 0.2500 0.38993(6) 0.35947(10) 0.01331(12) Uani 1 2 d S . .
